3D Mol Similar

3-산화경산에틸에스테르

: IUPAC이름：ethyl 3-oxoheptanoate; CAS 레지스트리 번호: 7737-62-4; 분자 무게：172.22

견적을 보내다

1. 이름 및 식별자

: 1.1 제품명; 3-산화경산에틸에스테르; 1.2 동의어; 3-Ketoenanthic acid ethyl ester 3-KETOHEPTANOIC ACID ETHYL ESTER 3-Oxoenanthic Acid Ethyl Ester 3-OXOHEPTANOIC ACID ETHYL ESTER Ethyl 3-ketoheptanoate ETHYL 3-OXOENANTHATE ETHYL 3-OXOHEPTANOATE Ethyl valeroylacetate Ethyl β-oxoheptanoate Heptanoic acid, 3-oxo-, ethyl ester Oxoenanthicacidethylester; 모두 보기

1.3 CAS 레지스트리 번호: 7737-62-4

1.4 CID: 559036

1.5 분자식: C9H16O3 (isomer)

1.6 Inchi: InChI=1S/C9H16O3/c1-3-5-6-8(10)7-9(11)12-4-2/h3-7H2,1-2H3

1.7 InchiKey: UKRVECBFDMVBPU-UHFFFAOYSA-N

1.8 교회법에 의거 한 SMILES: CCCCC(=O)CC(=O)OCC

1.9 이성질체 SMILES: CCCCC(=O)CC(=O)OCC

2. 속성

2.1 밀도: 0,97

2.2 비등점: 111 °C / 15mmHg

2.3 굴절 인덱스: 1.426

2.4 번쩍이는 점: 86°C

2.5 PSA: 43.37000

2.6 logP: 1.69890

3. MSDS 정보

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

모두 보기

4. NMR 스펙트럼

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Mass

5. 합성 선형

7737-62-4Total: 31 합성 선형

141-78-6 634 공급자

7737-62-4 6 공급자

문헌:
Bulletin de la Societe Chimique de France, , vol. <4> 13, p. 279
공장: null

628-05-7 3 공급자

7737-62-4 6 공급자

문헌:
Tetrahedron Letters, , vol. 45, # 38 p. 7027 - 7029
공장: null

638-29-9 93 공급자

7737-62-4 6 공급자

문헌:
US5157040 A1, ; US 5157040 A
공장: null

모두 보기

6. 전구체 및 제품

업스트림 제품:

1038748-02-5

72139-60-7

73199-94-7

1071-46-1

16930-95-3

73199-93-6

73199-92-5

141-78-6

141-97-9

73199-91-4

105-56-6

110-59-8

105-58-8

17605-06-0

693-03-8

107-08-4

2832-99-7

591-78-6

1723-25-7

777931-75-6

638-29-9

55130-99-9

64-17-5

77570-20-8

106-94-5

628-05-7

모두 보기

다운스트림 제품 :

53520-49-3

23433-04-7

591-78-6

342894-11-5

3637-15-8

89216-44-4

41339-75-7

7. 화학 데이터 계산

분자량: 172.224g/mol
분자식: C₉H₁₆O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 172.109944368
Monoisotopic Mass: 172.109944368
Complexity: 152
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 43.4
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABYIAAACAAAEIAAAAAGIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. 권장 공급업체

Global6공급자모두 보기 >>

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Ethyl 3-Oxoheptanoate

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2024/06/17

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Ethyl 3-Oxoheptanoate , 95%